pwproc

Parsers for Quantum Espresso output files

Usage

pwproc has a number of submodules:

• scf - Extract geometry and energy from energy calculations using pw.x
• relax - Extract geometries and energies from structural relaxation using pw.x
• xsf - Process geometries from .xsf files
• fermi - Extract the fermi energy from pw.x output
• bands - Band structures using pw.x or bands.x
• template - Template processor for generating input files

scf

Usage: pwproc scf [--xsf FILE] [--energy [FILE]] in_file ...

relax

Usage: pwproc relax [--xsf FILE] [--energy FILE] [--initial|--final] in_file ...

fermi

Usage: pwproc fermi in_file [in_file ...]

bands

Usage: pwproc bands [--bands|--pwx] [--npz FILE] [--csv FILE] in_file

template

Usage: pwproc template [[-v KEY=VAL] ...] [[-f FILE] ...] [--use_env] in_file [out_file]